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Commentary

From Activity Cliffs to Promiscuity Cliffs

Article: FSO227 | Received 26 May 2017, Accepted 02 Jun 2017, Published online: 27 Jul 2017

Figures & data

Figure 1. Promiscuity cliffs.

On the right, a cluster from the global promiscuity cliff (PC) network of compounds extensively tested in primary PubChem assays is shown. In the network, compounds are represented as nodes that are connected by edges if they form a PC. As a cliff criterion, a PD difference of at least 20 was required. Nodes are colored by PD values ranging from 0 (consistently inactive compounds) to ≥20 (compounds with activity against 20 or more targets). In the cluster, a pathway comprising seven compounds (1–7) and six PCs is traced. On the left, the pathway is displayed in detail. Color-coded substitution sites in compounds indicate chemical modifications that distinguish pairs of analogs forming PCs.

PD: Promiscuity degree.

Figure 1.  Promiscuity cliffs.On the right, a cluster from the global promiscuity cliff (PC) network of compounds extensively tested in primary PubChem assays is shown. In the network, compounds are represented as nodes that are connected by edges if they form a PC. As a cliff criterion, a PD difference of at least 20 was required. Nodes are colored by PD values ranging from 0 (consistently inactive compounds) to ≥20 (compounds with activity against 20 or more targets). In the cluster, a pathway comprising seven compounds (1–7) and six PCs is traced. On the left, the pathway is displayed in detail. Color-coded substitution sites in compounds indicate chemical modifications that distinguish pairs of analogs forming PCs.PD: Promiscuity degree.